General Information of the Compound
| Compound ID |
CP0436558
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| Compound Name |
N-[2-[5-fluoro-2-(4-fluorophenyl)sulfanyl-1-benzothiophen-3-yl]ethyl]but-3-enamide
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| Structure |
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| Formula |
C20H17F2NOS2
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| Molecular Weight |
389.492
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| Canonical SMILES |
Fc1ccc(Sc2sc3ccc(F)cc3c2CCNC(=O)CC=C)cc1
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| InChI |
InChI=1S/C20H17F2NOS2/c1-2-3-19(24)23-11-10-16-17-12-14(22)6-9-18(17)26-20(16)25-15-7-4-13(21)5-8-15/h2,4-9,12H,1,3,10-11H2,(H,23,24)
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| InChIKey |
QURSEHRPLOXNGN-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01843, Melatonin receptor type 1A
Protein ID: PT02174, Melatonin receptor type 1B